Crystallography Open Database

Information card for entry 1503366

Preview

Coordinates	1503366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 O5
Calculated formula	C22 H24 O5
SMILES	O=C1C(=C([C@@H](C1)c1ccccc1)C)OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C
Title of publication	Enamine-iminium ion Nazarov cyclization of alpha-ketoenones.
Authors of publication	Bow, William F.; Basak, Ashok K.; Jolit, Anais; Vicic, David A.; Tius, Marcus A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	440 - 443
a	12.166 ± 0.003 Å
b	11.814 ± 0.003 Å
c	13.814 ± 0.003 Å
α	90°
β	106.863 ± 0.005°
γ	90°
Cell volume	1900.1 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503366.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503366.cif
37240	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503366 via cif-deposit CGI script.	1503366.cif